Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations

“…Therefore, current research works have begun to involve key investigations of pharmacokinetics and pharmacodynamics parameters, which are often referred to as drug-likeness properties [77]. Several rules have been established to facilitate the acceptance of promising molecules, and Lipinski's RO5 is the most commonly applied set of drug-likeness attributes [78]. In the current study, we analyzed the druglikeness properties of the identified compounds based on Lipinski's RO5 by utilizing the SWISS-ADME server.…”

<i>Morinda citrifolia</i> (Noni) Fruit Juice Inhibits SARS-CoV-2 Spike Protein Binding of Angiotensin-Converting Enzyme 2 (ACE2)

“…Scopoletin, rutin, quercetin and kaempferol are present in noni fruit and juice [32] [33]. In silico studies (computer modeling or simulation) have revealed that scopoletin and related compounds have structural properties that allow it to bind to and inhibit SARS-CoV-2 main protease (Mpro) as well as interact with ACE2, thereby interfering with spike protein-ACE2 recognition [34] [35] [36]. Rutin exhibited potent spike protein binding and anti-Mpro activity in molecular docking studies [37] [38].…”

Comprehensive analysis of phenolics compounds in citrus fruits peels by UPLC-PDA and UPLC-Q/TOF MS using a fused-core column

“…The interest in phenolic compounds is related to their potential applications in health and disease prevention, such as cardiovascular diseases, cancer, and other illnesses caused by oxidative stress ( Rho et al, 2011 , Sibhatu et al, 2021 , Thi Tam et al, 2021 ), among other several applications. Recently, phenolic compounds in citrus fruits, like diosmetin and quercetin, have been identified as potential therapeutic agents for coronavirus disease that emerged in 2019 (COVID-19) ( Khan et al, 2021 ).…”